bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate

C8H20N2O10 — CID 87192699

IUPACbis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate
SMILESC[NH2+]CC(O)(O)O.C[NH2+]CC(O)(O)O.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyNDOOAVXUDBLPCA-UHFFFAOYSA-N
MW304.25 g/mol
LogP-9.89
Rot. Bonds4

About bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate

bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate (PubChem CID 87192699) has the molecular formula C8H20N2O10 and a molecular weight of 304.25 g/mol. Its IUPAC name is bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate.

Molecular Properties

Compound Namebis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate
PubChem CID87192699
Molecular FormulaC8H20N2O10
Molecular Weight304.25 g/mol
Exact Mass304.11
IUPAC Namebis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate
SMILESC[NH2+]CC(O)(O)O.C[NH2+]CC(O)(O)O.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyNDOOAVXUDBLPCA-UHFFFAOYSA-N
XLogP-9.89
TPSA234.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.25
LogP ≤ 5-9.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydron;niobium(5+);oxalate
CID 173431799
ethane-1,2-diol;bis(niobium(5+));oxalate
CID 158185859
methylazanide;oxalate;platinum(4+)
CID 138399538
oxalate;yttrium(3+)
CID 21124343
cerium;oxalate
CID 8762
chromium(6+);oxalate
CID 138397959
tetrapotassium;octakis(cadmium(2+));oxalate
CID 173357268
potassium;gadolinium(3+);dicarbonate
CID 15348000
cesium oxalate
CID 53436195
oxalate;silicon(4+)
CID 19840044
diazanium;oxalate
CID 14213
oxalate;bis(ruthenium(3+))
CID 57371303

Frequently Asked Questions

What is the IUPAC name of bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate?
The IUPAC name of bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate (CID 87192699) is bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate.
What is the SMILES notation for bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate?
The canonical SMILES for bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate is C[NH2+]CC(O)(O)O.C[NH2+]CC(O)(O)O.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate?
The InChIKey is NDOOAVXUDBLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate?
bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate has a molecular weight of 304.25 g/mol, XLogP of -9.89, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl(2,2,2-trihydroxyethyl)azanium);oxalate is sourced from PubChem (CID 87192699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).